ethyl 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate

C36H34N4O5S — CID 21172231

IUPACethyl 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(/C=c2/sc3n(c2=O)C(c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21
InChIInChI=1S/C36H34N4O5S/c1-5-44-26-18-16-24(17-19-26)33-32(34(42)38-25-12-8-7-9-13-25)22(3)37-36-40(33)35(43)30(46-36)20-28-23(4)39(21-31(41)45-6-2)29-15-11-10-14-27(28)29/h7-20,33H,5-6,21H2,1-4H3,(H,38,42)/b30-20+
InChIKeyGOPZEOANQDIWEK-TWKHWXDSSA-N
MW634.76 g/mol
LogP5.10
Rot. Bonds9

About ethyl 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate

ethyl 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate (PubChem CID 21172231) has the molecular formula C36H34N4O5S and a molecular weight of 634.76 g/mol. Its IUPAC name is ethyl 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate
PubChem CID21172231
Molecular FormulaC36H34N4O5S
Molecular Weight634.76 g/mol
Exact Mass634.22
IUPAC Nameethyl 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(/C=c2/sc3n(c2=O)C(c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21
InChIInChI=1S/C36H34N4O5S/c1-5-44-26-18-16-24(17-19-26)33-32(34(42)38-25-12-8-7-9-13-25)22(3)37-36-40(33)35(43)30(46-36)20-28-23(4)39(21-31(41)45-6-2)29-15-11-10-14-27(28)29/h7-20,33H,5-6,21H2,1-4H3,(H,38,42)/b30-20+
InChIKeyGOPZEOANQDIWEK-TWKHWXDSSA-N
XLogP5.10
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate with MolForge

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Related Compounds

(5S)-5-(4-ethoxyphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 1018390
ethyl (2Z,5S)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99663183
ethyl 2-[[1-(2-methoxy-2-oxoethyl)-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3882736
propan-2-yl (2E,5R)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038256
(2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126084499
(2E,5S)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126084627
ethyl 2-[3-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate
CID 126106207
(2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21208351
(2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126082911
(5R)-2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 129444818
(2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126030351
ethyl (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21206891

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate (CID 21172231) is ethyl 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(/C=c2/sc3n(c2=O)C(c2ccc(OCC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate?
The InChIKey is GOPZEOANQDIWEK-TWKHWXDSSA-N. The full InChI is InChI=1S/C36H34N4O5S/c1-5-44-26-18-16-24(17-19-26)33-32(34(42)38-25-12-8-7-9-13-25)22(3)37-36-40(33)35(43)30(46-36)20-28-23(4)39(21-31(41)45-6-2)29-15-11-10-14-27(28)29/h7-20,33H,5-6,21H2,1-4H3,(H,38,42)/b30-20+.
What are the key properties of ethyl 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate?
ethyl 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate has a molecular weight of 634.76 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate is sourced from PubChem (CID 21172231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).